PubChemLite - Tg(18:4(6z,9z,12z,15z)/18:2(9z,12z)/22:6(4z,7z,10z,13z,16z,19z)) (C61H94O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-33,36,38-39,41,45,48,58H,4-6,9,12-15,22-24,29,34-35,37,40,42-44,46-47,49-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-,41-38-,48-45-/t58-/m0/s1

InChIKey

QOGNDAPIQGCYPX-GFUPTFQSSA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	923.71228	315.6
[M+Na]+	945.69422	324.9
[M-H]-	921.69772	305.5
[M+NH4]+	940.73882	326.1
[M+K]+	961.66816	330.8
[M+H-H2O]+	905.70226	315.9
[M+HCOO]-	967.70320	318.4
[M+CH3COO]-	981.71885	316.8
[M+Na-2H]-	943.67967	296.9
[M]+	922.70445	315.6
[M]-	922.70555	315.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.71228

315.6

[M+Na]+

945.69422

324.9

[M-H]-

921.69772

305.5

[M+NH4]+

940.73882

326.1

[M+K]+

961.66816

330.8

[M+H-H2O]+

905.70226

315.9

[M+HCOO]-

967.70320

318.4

[M+CH3COO]-

981.71885

316.8

[M+Na-2H]-

943.67967

296.9

[M]+

922.70445

315.6

[M]-

922.70555

315.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tg(18:4(6z,9z,12z,15z)/18:2(9z,12z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe